CID 3321899

Indole-3-acetyl-isoleucine

Structural Information

Molecular Formula
C16H20N2O3
SMILES
CCC(C)C(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
InChI
InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
WPTUQMUCTTVOFW-UHFFFAOYSA-N
Compound name
2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

288.1474 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.15468 167.9
[M+Na]+ 311.13662 176.2
[M+NH4]+ 306.18122 173.1
[M+K]+ 327.11056 174.3
[M-H]- 287.14012 167.0
[M+Na-2H]- 309.12207 170.1
[M]+ 288.14685 168.3
[M]- 288.14795 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe